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The orbital magnetic moment of a Co adatom on a Pt(111) surface is calculated in good agreement with experimental data making use of the LSDA+U method. It is shown that both electron correlation induced orbital polarization and structural relaxation play essential roles in orbital moment formation. The microscopic origins of the orbital moment enhancement are discussed.
In using the fully relativist
The notion of an electronic flat band refers to a collectively degenerate set of quantum mechanical eigenstates in periodic solids. The vanishing kinetic energy of flat bands relative to the electron-electron interaction is expected to result in a va
NO molecules adsorbed on a Pt(111) surface from dipping in an acidic nitrite solution are studied by near edge X-ray absorption fine structure spectroscopy (NEXAFS), X-ray photoelectron spectroscopy (XPS), low energy electron diffraction (LEED) and s
Polarization dependence of resonant anomalous surface x-ray scattering (RASXS) was studied for interfaces buried in electrolytes or in high-pressure gas. We demonstrate that RASXS exhibits strong polarization dependence when the surface is only sligh
In order to search for the magnetic ground state of surface nanostructures we extended first principles adiabatic spin dynamics to the case of fully relativistic electron scattering. Our method relies on a constrained density functional theory whereb